44566630 -OEChem-04252403533D 57 62 0 1 0 0 0 0 0999 V2000 -2.7842 -1.3428 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 3.9265 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -2.6551 1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 -1.4394 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -0.2446 1.5319 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0437 0.3011 -0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1625 0.6850 0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4381 0.2858 -1.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0389 -0.4980 0.5651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5193 -0.3654 1.0116 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4906 1.7764 -0.5757 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7794 1.7960 0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9686 -1.1064 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -0.3231 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 2.1080 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 0.5301 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -1.7523 -0.6637 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6077 2.7001 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -1.7036 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 1.1260 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 1.0794 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -0.2428 -1.2400 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0729 -0.8753 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 3.2284 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.8685 2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -1.2942 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -1.8440 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -2.9873 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 1.0163 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -1.5542 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 -0.1268 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 2.1936 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -1.7955 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -0.9706 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -1.3739 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 0.2011 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 2.7830 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 2.1545 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 1.2265 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 0.7753 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -2.7818 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 1.7250 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 1.1397 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 1.7662 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 0.9400 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -0.3516 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 3.8090 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 3.2056 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 3.7725 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -0.3579 3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -0.8621 3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -1.9200 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -2.3170 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 -0.6200 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -2.6413 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -3.3786 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -3.7864 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 19 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 44566630 > 0.8 > 1 3 4 2 > 22 1 -0.43 10 0.06 11 0.06 15 0.06 16 0.14 17 0.2 18 0.45 19 0.45 2 -0.57 20 0.27 22 0.28 23 -0.28 25 0.27 26 -0.3 27 0.66 28 0.06 3 -0.57 4 -0.57 5 -0.81 53 0.15 54 0.15 9 0.27 > 3.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 10 6 7 8 9 10 13 16 17 19 23 rings 6 5 6 9 11 12 20 rings 6 6 11 12 14 21 22 rings 8 6 7 8 9 10 11 15 18 rings > 28 > 9 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8086600000001 > 117.3016 > 43.055 > 10863032 1 18200307706741109932 10948715 1 17471862402675683544 11135609 187 18049726522901286284 11421498 54 17126792077605100579 11578080 2 17605809487653999612 121448 382 17676485025650626274 12293681 25 17536042403985624995 12553582 1 18338506431152974631 12714826 92 17632005377965615039 12788726 201 18270393876788884993 13140716 1 18200026240454684080 13224815 77 17749399100713166170 13544653 18 18060136587254503407 14223421 5 18272362083663923328 14787075 74 18334303097622616372 14790565 3 17115225322455444005 16945 1 18048850142975842500 17349148 13 17530684290781772818 17357779 13 17823148971826663539 1813 80 18059868293252726319 18393751 57 17912056642644596296 20600515 1 14907904945642431371 20691752 17 17676202459531065957 21452121 199 18128234857190077055 23419403 2 17534924157530875937 23557571 272 18129945555448891844 23559900 14 18338223968682095021 238 59 18045230589509970172 3323516 105 18116144657396089383 34934 24 18193841427540299172 5104073 3 18130499731243154690 70251023 43 18339088184573802083 > 547.77 7.27 3.38 1.7 0.59 1.85 0.68 -5.75 -1.63 -1.88 0.47 -0.47 -0.6 -0.21 > 1227.284 > 286.4 > 2 5 10 $$$$